ACCESSION: MSBNK-Eawag-EQ00352655
RECORD_TITLE: Hexaflumuron; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3526
CH$NAME: Hexaflumuron
CH$NAME: N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H8Cl2F6N2O3
CH$EXACT_MASS: 459.9816168
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F
CH$IUPAC: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
CH$LINK: CAS 92756-01-9
CH$LINK: CHEBI 39383
CH$LINK: KEGG C18861
CH$LINK: PUBCHEM CID:91741
CH$LINK: INCHIKEY RGNPBRKPHBKNKX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82839
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.319 min
MS$FOCUSED_ION: BASE_PEAK 458.9744
MS$FOCUSED_ION: PRECURSOR_M/Z 458.9743
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25047868.02
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00dl-4900000000-3c14981d2045aa98283e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9957 CF3- 1 68.9958 -0.31
  73.0082 C6H- 1 73.0084 -1.95
  93.0146 C6H2F- 1 93.0146 -0.29
  96.9908 C2F3O- 1 96.9907 0.91
  103.0062 C6HNO- 1 103.0064 -2.05
  113.0209 C6H3F2- 1 113.0208 0.7
  174.9597 C6H3Cl2NO- 4 174.9597 -0.38
  185.9517 C7H2Cl2NO- 3 185.9519 -0.87
  199.9551 C7H2Cl2N2O- 3 199.955 0.64
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9957 18402.4 30
  73.0082 26334.8 43
  93.0146 396038.9 656
  96.9908 98873.3 163
  103.0062 12655.5 20
  113.0209 193376.9 320
  174.9597 602299.1 999
  185.9517 144144.6 239
  199.9551 102687.1 170
//
